CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196436_s0_p0 (2539228)

Formula C₂₀H₂₉N₃O

MW 327.47

InChIKey XDZPAWQRFBUNAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.2155

PSA 44.37

MR 104.962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.57741

PM7_Total_Energy_ev -3701.48282

PM7_Electronic_Energy_ev -29699.72894

PM7_Dipole_Debye 5.41883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 382.37

PM7_COSMO_Volue_cubic_ang 426.17

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.012787240820109

OPENEYE_Name 1-[5-[(1~{S},2~{R})-2-(4-piperidylmethylamino)cyclopropyl]indolin-1-yl]propan-1-one

SMILES c1cc2c(cc1C3CC3NCC4CCNCC4)CCN2C(=O)CC

Canonical_SMILES CCC(=O)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1

InChI 1/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3

InChI_3D 1S/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3/t17-,18+/m0/s1

AuxInfo 1/0/N:18,19,1,2,9,10,8,13,14,12,3,11,20,16,4,5,15,17,6,7,21,23,22,24/E:(5,6)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;;;;s8;s9;s10;s4s11;s9s10;s11s15;;s7s18;s16;s13s14;s6s7s12;s17s20;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;-2.6901,4.0767,0;-4.0174,2.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3374,4.8457,0;-4.6647,3.7284,0;-1.5143,-.8772,0;-3.0334,3.1374,0;-2.1591,-.1104,0;1.6645,3.7542,0;2.3337,3.0111,0;-3.0289,1.3874,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.981,2.4759,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.2571,3.8265,0;-2.3689,4.4599,0;-4.4498,2.7083,0;-3.8448,2.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9043,5.0955,0;-3.5073,5.3159,0;-5.0991,3.976,0;-4.9848,3.3442,0;-1.3424,-1.3467,0;-2.5409,3.0509,0;-1.8384,.2732,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;1.9621,2.6765,0;2.7052,3.3457,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;

Duplicates CHEMBL5196436_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p0.sdf

Formula	C₂₀H₂₉N₃O
MW	327.47
InChIKey	XDZPAWQRFBUNAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.2155
PSA	44.37
MR	104.962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.57741
PM7_Total_Energy_ev	-3701.48282
PM7_Electronic_Energy_ev	-29699.72894
PM7_Dipole_Debye	5.41883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	382.37
PM7_COSMO_Volue_cubic_ang	426.17
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.012787240820109
OPENEYE_Name	1-[5-[(1~{S},2~{R})-2-(4-piperidylmethylamino)cyclopropyl]indolin-1-yl]propan-1-one
SMILES	c1cc2c(cc1C3CC3NCC4CCNCC4)CCN2C(=O)CC
Canonical_SMILES	CCC(=O)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1
InChI	1/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3
InChI_3D	1S/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3/t17-,18+/m0/s1
AuxInfo	1/0/N:18,19,1,2,9,10,8,13,14,12,3,11,20,16,4,5,15,17,6,7,21,23,22,24/E:(5,6)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;;;;s8;s9;s10;s4s11;s9s10;s11s15;;s7s18;s16;s13s14;s6s7s12;s17s20;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;-2.6901,4.0767,0;-4.0174,2.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3374,4.8457,0;-4.6647,3.7284,0;-1.5143,-.8772,0;-3.0334,3.1374,0;-2.1591,-.1104,0;1.6645,3.7542,0;2.3337,3.0111,0;-3.0289,1.3874,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.981,2.4759,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.2571,3.8265,0;-2.3689,4.4599,0;-4.4498,2.7083,0;-3.8448,2.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9043,5.0955,0;-3.5073,5.3159,0;-5.0991,3.976,0;-4.9848,3.3442,0;-1.3424,-1.3467,0;-2.5409,3.0509,0;-1.8384,.2732,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;1.9621,2.6765,0;2.7052,3.3457,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;
Duplicates	CHEMBL5196436_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p0.sdf